# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fc2e98a0-c4d6-449a-9fc6-b21adb6e5e60/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for SrSi7N10 / Pc (7) / materials id 570598](https://mdr.nims.go.jp/datasets/1e0db8ac-05aa-4c14-a637-cc58983ed714)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  56</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  80</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Sr Si N   1.0     6.8411646199999998    0.0000000000000000   -0.0067727400000000     0.0000000000000000    6.7585744200000004    0.0000000000000000    -2.6733050899999999    0.0000000000000000    9.2554930800000008 Sr Si N   2  14  20Direct   0.0598365700000000  0.0413638200000000  0.3445333700000000   0.0598365700000000  0.9586361799999999  0.8445333699999999   0.4611958000000000  0.9741805200000000  0.1725299600000000   0.8894788600000000  0.6047015000000000  0.4253563000000000   0.7030377700000000  0.6201079600000000  0.1153622100000000   0.6466684300000001  0.9734790100000000  0.4837821400000000   0.1496803700000000  0.3760349400000000  0.6896130499999999   0.5150906700000000  0.6295255900000001  0.8113093200000000   0.3335118900000000  0.3653977200000000  0.0063571500000000   0.7030377700000000  0.3798920400000000  0.6153622100000000   0.3335118900000000  0.6346022800000000  0.5063571499999999   0.5150906700000000  0.3704744100000000  0.3113093200000000   0.8894788600000000  0.3952985000000000  0.9253563000000000   0.4611958000000000  0.0258194800000000  0.6725299600000000   0.1496803700000000  0.6239650600000000  0.1896130500000000   0.6466684300000001  0.0265209900000000  0.9837821400000000   0.8448958400000000  0.8346963300000000  0.4771431900000000   0.6818452300000000  0.8708873600000000  0.1360362400000000   0.1112316700000000  0.6194322700000000  0.3656924400000000   0.4309982700000000  0.1314045700000000  0.0225613400000000   0.9199974700000000  0.5788244700000000  0.0597566700000000   0.2512429700000000  0.8449020600000000  0.1683246400000000   0.7121772700000000  0.5014252100000001  0.2744975000000000   0.2943085500000000  0.4154729400000000  0.1743764500000000   0.9199974700000000  0.4211755300000000  0.5597566700000001   0.2512429700000000  0.1550979400000000  0.6683246400000000   0.7121772700000000  0.4985747900000000  0.7744975000000001   0.1112316700000000  0.3805677300000000  0.8656924400000000   0.8448958400000000  0.1653036700000000  0.9771431900000001   0.5522016100000000  0.1177617100000000  0.3281824800000000   0.6818452300000000  0.1291126400000000  0.6360362399999999   0.5522016100000000  0.8822382900000000  0.8281824799999999   0.5003008500000000  0.4616185000000000  0.4752855300000000   0.2943085500000000  0.5845270600000000  0.6743764500000000   0.5003008500000000  0.5383815000000001  0.9752855300000000   0.4309982700000000  0.8685954300000001  0.5225613400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000